benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride

C23H42ClNO2 — CID 29563

IUPACbenzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1
InChIKeyUUSQFLGKGQEVCM-UHFFFAOYSA-M
MW400.05 g/mol
LogP1.91
Rot. Bonds17

About benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride

benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride (PubChem CID 29563) has the molecular formula C23H42ClNO2 and a molecular weight of 400.05 g/mol. Its IUPAC name is benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride
PubChem CID29563
Molecular FormulaC23H42ClNO2
Molecular Weight400.05 g/mol
Exact Mass399.29
IUPAC Namebenzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1
InChIKeyUUSQFLGKGQEVCM-UHFFFAOYSA-M
XLogP1.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.05
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride?
The IUPAC name of benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride (CID 29563) is benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride?
The canonical SMILES for benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride is CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride?
The InChIKey is UUSQFLGKGQEVCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1.
What are the key properties of benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride?
benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride has a molecular weight of 400.05 g/mol, XLogP of 1.91, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 29563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).